Fig. 1
From: Mechanistic insights of enhanced spin polaron conduction in CuO through atomic doping
Spin polaron formation in CuO. a Pristine Cu and O chain with antiferromagnetic (AFM) ordering. b If a hole forms (without a spin-flip) it will be highly localized as it can only distribute on one Cu atom (other neighboring Cu atoms do not have an available state of the appropriate spin as explained in the main text). c After a Cu’s moment flips, the hole can redistribute over several Cu atoms lowering the kinetic energy. d The wavefunction of a hole in CuO which has formed an SP with a flipped Cu spin so that it may redistribute over several atoms, in accordance with panel (c). An isosurface of 10% of the maximum is used (blue ball = Cu with up spin, gray ball = Cu with down spin, and red ball = O). (In panels a−c large arrows denote the unpaired spin of Cu, small arrows denote two spin states of O which are often paired, dashed arrows denote states with a shared hole, blue/gray arrows = up/down, and green arrow = flipped Cu spin.)
